data_30411 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30411 _Entry.Title ; Solution NMR structure of JzTx-V, a Nav 1.7 inhibitory peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-21 _Entry.Accession_date 2018-02-21 _Entry.Last_release_date 2018-04-27 _Entry.Original_release_date 2018-04-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30411 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Jordan J. B. . . 30411 2 K. Andrews K. . . . 30411 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Fractionated Tarantula venom' . 30411 'Nav 1.7 inhibitor' . 30411 TOXIN . 30411 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30411 spectral_peak_list 1 30411 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 136 30411 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-05-06 2018-02-21 update BMRB 'update entry citation' 30411 1 . . 2018-04-30 2018-02-21 original author 'original release' 30411 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CGW . 30411 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30411 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1371/journal.pone.0196791 _Citation.PubMed_ID 29723257 _Citation.Full_citation . _Citation.Title ; Pharmacological characterization of potent and selective NaV1.7 inhibitors engineered from Chilobrachys jingzhao tarantula venom peptide JzTx-V. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e0196791 _Citation.Page_last e0196791 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 B. Moyer B. D. . . 30411 1 2 J. Murray J. K. . . 30411 1 3 J. Ligutti J. . . . 30411 1 4 K. Andrews K. . . . 30411 1 5 P. Favreau P. . . . 30411 1 6 J. Jordan J. B. . . 30411 1 7 J. Lee J. H. . . 30411 1 8 D. Liu D. . . . 30411 1 9 J. Long J. . . . 30411 1 10 K. Sham K. . . . 30411 1 11 L. Shi L. . . . 30411 1 12 R. Stocklin R. . . . 30411 1 13 B. Wu B. . . . 30411 1 14 R. Yin R. . . . 30411 1 15 V. Yu V. . . . 30411 1 16 A. Zou A. . . . 30411 1 17 K. Biswas K. . . . 30411 1 18 L. Miranda L. . . . 30411 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30411 _Assembly.ID 1 _Assembly.Name Beta/kappa-theraphotoxin-Cg2a _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30411 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 30411 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 30411 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 30411 1 4 covalent single . 1 . 1 TRP 5 5 C . 1 . 1 NLE 6 6 N . . . . . . . . . . . . 30411 1 5 covalent single . 1 . 1 NLE 6 6 C . 1 . 1 TRP 7 7 N . . . . . . . . . . . . 30411 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30411 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; YCQKWXWTCDSKRACCEGLR CKLWCRKEI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 54-82' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3617.363 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Beta/kappa-TRTX-Cg2a na 30411 1 JZTX-V na 30411 1 Jingzhaotoxin-5 na 30411 1 Jingzhaotoxin-V na 30411 1 'Peptide F8-15.73' na 30411 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TYR . 30411 1 2 . CYS . 30411 1 3 . GLN . 30411 1 4 . LYS . 30411 1 5 . TRP . 30411 1 6 . NLE . 30411 1 7 . TRP . 30411 1 8 . THR . 30411 1 9 . CYS . 30411 1 10 . ASP . 30411 1 11 . SER . 30411 1 12 . LYS . 30411 1 13 . ARG . 30411 1 14 . ALA . 30411 1 15 . CYS . 30411 1 16 . CYS . 30411 1 17 . GLU . 30411 1 18 . GLY . 30411 1 19 . LEU . 30411 1 20 . ARG . 30411 1 21 . CYS . 30411 1 22 . LYS . 30411 1 23 . LEU . 30411 1 24 . TRP . 30411 1 25 . CYS . 30411 1 26 . ARG . 30411 1 27 . LYS . 30411 1 28 . GLU . 30411 1 29 . ILE . 30411 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . TYR 1 1 30411 1 . CYS 2 2 30411 1 . GLN 3 3 30411 1 . LYS 4 4 30411 1 . TRP 5 5 30411 1 . NLE 6 6 30411 1 . TRP 7 7 30411 1 . THR 8 8 30411 1 . CYS 9 9 30411 1 . ASP 10 10 30411 1 . SER 11 11 30411 1 . LYS 12 12 30411 1 . ARG 13 13 30411 1 . ALA 14 14 30411 1 . CYS 15 15 30411 1 . CYS 16 16 30411 1 . GLU 17 17 30411 1 . GLY 18 18 30411 1 . LEU 19 19 30411 1 . ARG 20 20 30411 1 . CYS 21 21 30411 1 . LYS 22 22 30411 1 . LEU 23 23 30411 1 . TRP 24 24 30411 1 . CYS 25 25 30411 1 . ARG 26 26 30411 1 . LYS 27 27 30411 1 . GLU 28 28 30411 1 . ILE 29 29 30411 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30411 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 278060 organism . 'Chilobrachys guangxiensis' 'Chinese earth tiger tarantula' . . Eukaryota Metazoa Chilobrachys guangxiensis . . . . . . . . . . . . . 30411 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30411 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30411 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 30411 _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LEU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30411 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30411 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30411 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 30411 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 30411 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 30411 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 30411 NLE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30411 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 30411 NLE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 30411 NLE CA CA CA CA . C . . S 0 . . . 1 no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 30411 NLE C C C C . C . . N 0 . . . 1 no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 30411 NLE O O O O . O . . N 0 . . . 1 no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 30411 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 30411 NLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 30411 NLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 30411 NLE CD CD CD CD . C . . N 0 . . . 1 no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 30411 NLE CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 30411 NLE H H H 1HN . H . . N 0 . . . 1 no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 30411 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 30411 NLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 30411 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 30411 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 30411 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 30411 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 30411 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 30411 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 30411 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 30411 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 30411 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 30411 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 30411 NLE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 30411 NLE 2 . SING N H no N 2 . 30411 NLE 3 . SING N HN2 no N 3 . 30411 NLE 4 . SING CA C no N 4 . 30411 NLE 5 . SING CA CB no N 5 . 30411 NLE 6 . SING CA HA no N 6 . 30411 NLE 7 . DOUB C O no N 7 . 30411 NLE 8 . SING C OXT no N 8 . 30411 NLE 9 . SING OXT HXT no N 9 . 30411 NLE 10 . SING CB CG no N 10 . 30411 NLE 11 . SING CB HB2 no N 11 . 30411 NLE 12 . SING CB HB3 no N 12 . 30411 NLE 13 . SING CG CD no N 13 . 30411 NLE 14 . SING CG HG2 no N 14 . 30411 NLE 15 . SING CG HG3 no N 15 . 30411 NLE 16 . SING CD CE no N 16 . 30411 NLE 17 . SING CD HD2 no N 17 . 30411 NLE 18 . SING CD HD3 no N 18 . 30411 NLE 19 . SING CE HE1 no N 19 . 30411 NLE 20 . SING CE HE2 no N 20 . 30411 NLE 21 . SING CE HE3 no N 21 . 30411 NLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30411 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mg/mL JzTx-V, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 JzTx-V 'natural abundance' . . 1 $entity_1 . . 5 . . mg/mL . . . . 30411 1 2 'Sodium Phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30411 1 3 'Sodium Chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 30411 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30411 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 70 . mM 30411 1 pH 7.0 . pH 30411 1 pressure 760 . Torr 30411 1 temperature 298 . K 30411 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30411 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30411 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30411 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30411 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30411 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30411 2 'peak picking' 30411 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30411 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30411 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30411 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 500 . . . 30411 1 2 NMR_spectrometer_2 Bruker AvanceIII . 600 . . . 30411 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30411 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30411 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30411 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30411 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30411 1 5 HMBC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30411 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30411 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1 . . . . . 30411 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30411 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30411 1 2 '2D 1H-1H NOESY' . . . 30411 1 3 '2D 1H-15N HSQC' . . . 30411 1 4 '2D 1H-13C HSQC' . . . 30411 1 5 HMBC . . . 30411 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 GLN H H 1 9.091 0.020 . 1 . . . . A 3 GLN H . 30411 1 2 . 1 1 3 3 GLN HA H 1 4.626 0.020 . 1 . . . . A 3 GLN HA . 30411 1 3 . 1 1 3 3 GLN HB2 H 1 2.222 0.020 . 2 . . . . A 3 GLN HB2 . 30411 1 4 . 1 1 3 3 GLN HB3 H 1 2.316 0.020 . 2 . . . . A 3 GLN HB3 . 30411 1 5 . 1 1 3 3 GLN HG2 H 1 2.455 0.020 . 2 . . . . A 3 GLN HG2 . 30411 1 6 . 1 1 3 3 GLN HG3 H 1 2.902 0.020 . 2 . . . . A 3 GLN HG3 . 30411 1 7 . 1 1 5 5 TRP H H 1 7.829 0.020 . 1 . . . . A 5 TRP H . 30411 1 8 . 1 1 5 5 TRP HA H 1 5.133 0.020 . 1 . . . . A 5 TRP HA . 30411 1 9 . 1 1 5 5 TRP HB2 H 1 2.972 0.020 . 2 . . . . A 5 TRP HB2 . 30411 1 10 . 1 1 5 5 TRP HB3 H 1 3.284 0.020 . 2 . . . . A 5 TRP HB3 . 30411 1 11 . 1 1 5 5 TRP HD1 H 1 7.858 0.020 . 1 . . . . A 5 TRP HD1 . 30411 1 12 . 1 1 5 5 TRP HE1 H 1 11.005 0.020 . 1 . . . . A 5 TRP HE1 . 30411 1 13 . 1 1 6 6 NLE H H 1 9.145 0.020 . 1 . . . . A 6 NLE H . 30411 1 14 . 1 1 6 6 NLE HA H 1 3.736 0.020 . 1 . . . . A 6 NLE HA . 30411 1 15 . 1 1 6 6 NLE HB2 H 1 1.572 0.020 . 2 . . . . A 6 NLE HB2 . 30411 1 16 . 1 1 6 6 NLE HB3 H 1 1.939 0.020 . 2 . . . . A 6 NLE HB3 . 30411 1 17 . 1 1 6 6 NLE HD2 H 1 0.370 0.020 . 1 . . . . A 6 NLE HD2 . 30411 1 18 . 1 1 6 6 NLE HE1 H 1 0.169 0.020 . 1 . . . . A 6 NLE HE1 . 30411 1 19 . 1 1 6 6 NLE HE2 H 1 0.169 0.020 . 1 . . . . A 6 NLE HE2 . 30411 1 20 . 1 1 6 6 NLE HE3 H 1 0.169 0.020 . 1 . . . . A 6 NLE HE3 . 30411 1 21 . 1 1 6 6 NLE HG2 H 1 0.582 0.020 . 2 . . . . A 6 NLE HG2 . 30411 1 22 . 1 1 6 6 NLE HG3 H 1 0.702 0.020 . 2 . . . . A 6 NLE HG3 . 30411 1 23 . 1 1 7 7 TRP H H 1 8.878 0.020 . 1 . . . . A 7 TRP H . 30411 1 24 . 1 1 7 7 TRP HA H 1 5.101 0.020 . 1 . . . . A 7 TRP HA . 30411 1 25 . 1 1 7 7 TRP HB2 H 1 3.573 0.020 . 2 . . . . A 7 TRP HB2 . 30411 1 26 . 1 1 7 7 TRP HB3 H 1 3.764 0.020 . 2 . . . . A 7 TRP HB3 . 30411 1 27 . 1 1 7 7 TRP HD1 H 1 7.212 0.020 . 1 . . . . A 7 TRP HD1 . 30411 1 28 . 1 1 7 7 TRP HE1 H 1 10.246 0.020 . 1 . . . . A 7 TRP HE1 . 30411 1 29 . 1 1 8 8 THR H H 1 8.538 0.020 . 1 . . . . A 8 THR H . 30411 1 30 . 1 1 8 8 THR HA H 1 4.676 0.020 . 1 . . . . A 8 THR HA . 30411 1 31 . 1 1 8 8 THR HB H 1 4.444 0.020 . 1 . . . . A 8 THR HB . 30411 1 32 . 1 1 9 9 CYS H H 1 8.057 0.020 . 1 . . . . A 9 CYS H . 30411 1 33 . 1 1 9 9 CYS HA H 1 5.355 0.020 . 1 . . . . A 9 CYS HA . 30411 1 34 . 1 1 9 9 CYS HB2 H 1 3.555 0.020 . 1 . . . . A 9 CYS HB2 . 30411 1 35 . 1 1 10 10 ASP H H 1 8.619 0.020 . 1 . . . . A 10 ASP H . 30411 1 36 . 1 1 10 10 ASP HA H 1 4.606 0.020 . 1 . . . . A 10 ASP HA . 30411 1 37 . 1 1 10 10 ASP HB2 H 1 3.312 0.020 . 2 . . . . A 10 ASP HB2 . 30411 1 38 . 1 1 10 10 ASP HB3 H 1 3.369 0.020 . 2 . . . . A 10 ASP HB3 . 30411 1 39 . 1 1 11 11 SER H H 1 8.451 0.020 . 1 . . . . A 11 SER H . 30411 1 40 . 1 1 11 11 SER HA H 1 4.301 0.020 . 1 . . . . A 11 SER HA . 30411 1 41 . 1 1 11 11 SER HB2 H 1 4.109 0.020 . 2 . . . . A 11 SER HB2 . 30411 1 42 . 1 1 11 11 SER HB3 H 1 4.306 0.020 . 2 . . . . A 11 SER HB3 . 30411 1 43 . 1 1 12 12 LYS H H 1 8.133 0.020 . 1 . . . . A 12 LYS H . 30411 1 44 . 1 1 12 12 LYS HA H 1 4.694 0.020 . 1 . . . . A 12 LYS HA . 30411 1 45 . 1 1 12 12 LYS HB2 H 1 1.760 0.020 . 2 . . . . A 12 LYS HB2 . 30411 1 46 . 1 1 12 12 LYS HB3 H 1 1.939 0.020 . 2 . . . . A 12 LYS HB3 . 30411 1 47 . 1 1 12 12 LYS HE2 H 1 3.208 0.020 . 2 . . . . A 12 LYS HE2 . 30411 1 48 . 1 1 12 12 LYS HE3 H 1 3.351 0.020 . 2 . . . . A 12 LYS HE3 . 30411 1 49 . 1 1 13 13 ARG H H 1 8.432 0.020 . 1 . . . . A 13 ARG H . 30411 1 50 . 1 1 13 13 ARG HA H 1 4.592 0.020 . 1 . . . . A 13 ARG HA . 30411 1 51 . 1 1 13 13 ARG HB2 H 1 1.967 0.020 . 2 . . . . A 13 ARG HB2 . 30411 1 52 . 1 1 13 13 ARG HB3 H 1 2.070 0.020 . 2 . . . . A 13 ARG HB3 . 30411 1 53 . 1 1 13 13 ARG HG2 H 1 1.529 0.020 . 2 . . . . A 13 ARG HG2 . 30411 1 54 . 1 1 13 13 ARG HG3 H 1 1.602 0.020 . 2 . . . . A 13 ARG HG3 . 30411 1 55 . 1 1 13 13 ARG HD2 H 1 3.133 0.020 . 1 . . . . A 13 ARG HD2 . 30411 1 56 . 1 1 15 15 CYS H H 1 9.054 0.020 . 1 . . . . A 15 CYS H . 30411 1 57 . 1 1 15 15 CYS HA H 1 5.161 0.020 . 1 . . . . A 15 CYS HA . 30411 1 58 . 1 1 15 15 CYS HB2 H 1 2.714 0.020 . 2 . . . . A 15 CYS HB2 . 30411 1 59 . 1 1 15 15 CYS HB3 H 1 3.333 0.020 . 2 . . . . A 15 CYS HB3 . 30411 1 60 . 1 1 16 16 CYS H H 1 9.214 0.020 . 1 . . . . A 16 CYS H . 30411 1 61 . 1 1 16 16 CYS HA H 1 4.794 0.020 . 1 . . . . A 16 CYS HA . 30411 1 62 . 1 1 16 16 CYS HB2 H 1 2.950 0.020 . 2 . . . . A 16 CYS HB2 . 30411 1 63 . 1 1 16 16 CYS HB3 H 1 3.539 0.020 . 2 . . . . A 16 CYS HB3 . 30411 1 64 . 1 1 17 17 GLU H H 1 8.110 0.020 . 1 . . . . A 17 GLU H . 30411 1 65 . 1 1 17 17 GLU HA H 1 4.384 0.020 . 1 . . . . A 17 GLU HA . 30411 1 66 . 1 1 18 18 GLY H H 1 8.837 0.020 . 1 . . . . A 18 GLY H . 30411 1 67 . 1 1 18 18 GLY HA2 H 1 4.333 0.020 . 2 . . . . A 18 GLY HA2 . 30411 1 68 . 1 1 18 18 GLY HA3 H 1 3.752 0.020 . 2 . . . . A 18 GLY HA3 . 30411 1 69 . 1 1 19 19 LEU H H 1 7.671 0.020 . 1 . . . . A 19 LEU H . 30411 1 70 . 1 1 19 19 LEU HA H 1 5.233 0.020 . 1 . . . . A 19 LEU HA . 30411 1 71 . 1 1 19 19 LEU HB2 H 1 1.384 0.020 . 2 . . . . A 19 LEU HB2 . 30411 1 72 . 1 1 19 19 LEU HB3 H 1 2.249 0.020 . 2 . . . . A 19 LEU HB3 . 30411 1 73 . 1 1 19 19 LEU HG H 1 1.511 0.020 . 1 . . . . A 19 LEU HG . 30411 1 74 . 1 1 19 19 LEU HD11 H 1 0.980 0.020 . 2 . . . . A 19 LEU HD11 . 30411 1 75 . 1 1 19 19 LEU HD12 H 1 0.980 0.020 . 2 . . . . A 19 LEU HD12 . 30411 1 76 . 1 1 19 19 LEU HD13 H 1 0.980 0.020 . 2 . . . . A 19 LEU HD13 . 30411 1 77 . 1 1 19 19 LEU HD21 H 1 0.849 0.020 . 2 . . . . A 19 LEU HD21 . 30411 1 78 . 1 1 19 19 LEU HD22 H 1 0.849 0.020 . 2 . . . . A 19 LEU HD22 . 30411 1 79 . 1 1 19 19 LEU HD23 H 1 0.849 0.020 . 2 . . . . A 19 LEU HD23 . 30411 1 80 . 1 1 20 20 ARG H H 1 9.273 0.020 . 1 . . . . A 20 ARG H . 30411 1 81 . 1 1 20 20 ARG HA H 1 4.793 0.020 . 1 . . . . A 20 ARG HA . 30411 1 82 . 1 1 20 20 ARG HB2 H 1 1.812 0.020 . 1 . . . . A 20 ARG HB2 . 30411 1 83 . 1 1 20 20 ARG HG2 H 1 1.581 0.020 . 2 . . . . A 20 ARG HG2 . 30411 1 84 . 1 1 20 20 ARG HG3 H 1 1.663 0.020 . 2 . . . . A 20 ARG HG3 . 30411 1 85 . 1 1 20 20 ARG HD3 H 1 3.284 0.020 . 1 . . . . A 20 ARG HD3 . 30411 1 86 . 1 1 21 21 CYS H H 1 9.207 0.020 . 1 . . . . A 21 CYS H . 30411 1 87 . 1 1 21 21 CYS HA H 1 4.654 0.020 . 1 . . . . A 21 CYS HA . 30411 1 88 . 1 1 21 21 CYS HB2 H 1 2.616 0.020 . 1 . . . . A 21 CYS HB2 . 30411 1 89 . 1 1 22 22 LYS H H 1 8.347 0.020 . 1 . . . . A 22 LYS H . 30411 1 90 . 1 1 22 22 LYS HA H 1 4.225 0.020 . 1 . . . . A 22 LYS HA . 30411 1 91 . 1 1 23 23 LEU H H 1 8.835 0.020 . 1 . . . . A 23 LEU H . 30411 1 92 . 1 1 23 23 LEU HA H 1 4.051 0.020 . 1 . . . . A 23 LEU HA . 30411 1 93 . 1 1 23 23 LEU HB2 H 1 2.428 0.020 . 2 . . . . A 23 LEU HB2 . 30411 1 94 . 1 1 23 23 LEU HB3 H 1 1.748 0.020 . 2 . . . . A 23 LEU HB3 . 30411 1 95 . 1 1 23 23 LEU HG H 1 1.602 0.020 . 1 . . . . A 23 LEU HG . 30411 1 96 . 1 1 23 23 LEU HD11 H 1 1.050 0.020 . 1 . . . . A 23 LEU HD11 . 30411 1 97 . 1 1 23 23 LEU HD12 H 1 1.050 0.020 . 1 . . . . A 23 LEU HD12 . 30411 1 98 . 1 1 23 23 LEU HD13 H 1 1.050 0.020 . 1 . . . . A 23 LEU HD13 . 30411 1 99 . 1 1 24 24 TRP H H 1 8.561 0.020 . 1 . . . . A 24 TRP H . 30411 1 100 . 1 1 24 24 TRP HA H 1 5.501 0.020 . 1 . . . . A 24 TRP HA . 30411 1 101 . 1 1 24 24 TRP HB2 H 1 2.911 0.020 . 2 . . . . A 24 TRP HB2 . 30411 1 102 . 1 1 24 24 TRP HB3 H 1 3.214 0.020 . 2 . . . . A 24 TRP HB3 . 30411 1 103 . 1 1 24 24 TRP HD1 H 1 7.139 0.020 . 1 . . . . A 24 TRP HD1 . 30411 1 104 . 1 1 24 24 TRP HE1 H 1 10.485 0.020 . 1 . . . . A 24 TRP HE1 . 30411 1 105 . 1 1 25 25 CYS H H 1 8.955 0.020 . 1 . . . . A 25 CYS H . 30411 1 106 . 1 1 25 25 CYS HA H 1 4.947 0.020 . 1 . . . . A 25 CYS HA . 30411 1 107 . 1 1 25 25 CYS HB2 H 1 2.990 0.020 . 2 . . . . A 25 CYS HB2 . 30411 1 108 . 1 1 25 25 CYS HB3 H 1 3.706 0.020 . 2 . . . . A 25 CYS HB3 . 30411 1 109 . 1 1 26 26 ARG H H 1 9.731 0.020 . 1 . . . . A 26 ARG H . 30411 1 110 . 1 1 26 26 ARG HA H 1 5.249 0.020 . 1 . . . . A 26 ARG HA . 30411 1 111 . 1 1 26 26 ARG HB2 H 1 1.895 0.020 . 2 . . . . A 26 ARG HB2 . 30411 1 112 . 1 1 26 26 ARG HB3 H 1 2.217 0.020 . 2 . . . . A 26 ARG HB3 . 30411 1 113 . 1 1 26 26 ARG HG2 H 1 1.696 0.020 . 1 . . . . A 26 ARG HG2 . 30411 1 114 . 1 1 26 26 ARG HD2 H 1 2.988 0.020 . 2 . . . . A 26 ARG HD2 . 30411 1 115 . 1 1 26 26 ARG HD3 H 1 3.189 0.020 . 2 . . . . A 26 ARG HD3 . 30411 1 116 . 1 1 26 26 ARG HE H 1 6.220 0.020 . 1 . . . . A 26 ARG HE . 30411 1 117 . 1 1 27 27 LYS H H 1 8.724 0.020 . 1 . . . . A 27 LYS H . 30411 1 118 . 1 1 27 27 LYS HA H 1 4.437 0.020 . 1 . . . . A 27 LYS HA . 30411 1 119 . 1 1 27 27 LYS HB2 H 1 1.657 0.020 . 2 . . . . A 27 LYS HB2 . 30411 1 120 . 1 1 27 27 LYS HB3 H 1 1.800 0.020 . 2 . . . . A 27 LYS HB3 . 30411 1 121 . 1 1 27 27 LYS HG2 H 1 1.138 0.020 . 2 . . . . A 27 LYS HG2 . 30411 1 122 . 1 1 27 27 LYS HG3 H 1 1.293 0.020 . 2 . . . . A 27 LYS HG3 . 30411 1 123 . 1 1 27 27 LYS HD2 H 1 1.879 0.020 . 1 . . . . A 27 LYS HD2 . 30411 1 124 . 1 1 27 27 LYS HE2 H 1 2.313 0.020 . 1 . . . . A 27 LYS HE2 . 30411 1 125 . 1 1 28 28 GLU H H 1 8.274 0.020 . 1 . . . . A 28 GLU H . 30411 1 126 . 1 1 28 28 GLU HA H 1 4.496 0.020 . 1 . . . . A 28 GLU HA . 30411 1 127 . 1 1 28 28 GLU HB2 H 1 1.997 0.020 . 2 . . . . A 28 GLU HB2 . 30411 1 128 . 1 1 28 28 GLU HB3 H 1 2.118 0.020 . 2 . . . . A 28 GLU HB3 . 30411 1 129 . 1 1 28 28 GLU HG2 H 1 2.404 0.020 . 1 . . . . A 28 GLU HG2 . 30411 1 130 . 1 1 29 29 ILE H H 1 8.176 0.020 . 1 . . . . A 29 ILE H . 30411 1 131 . 1 1 29 29 ILE HA H 1 4.282 0.020 . 1 . . . . A 29 ILE HA . 30411 1 132 . 1 1 29 29 ILE HB H 1 1.973 0.020 . 1 . . . . A 29 ILE HB . 30411 1 133 . 1 1 29 29 ILE HG12 H 1 1.296 0.020 . 1 . . . . A 29 ILE HG12 . 30411 1 134 . 1 1 29 29 ILE HD11 H 1 1.041 0.020 . 1 . . . . A 29 ILE HD11 . 30411 1 135 . 1 1 29 29 ILE HD12 H 1 1.041 0.020 . 1 . . . . A 29 ILE HD12 . 30411 1 136 . 1 1 29 29 ILE HD13 H 1 1.041 0.020 . 1 . . . . A 29 ILE HD13 . 30411 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30411 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # Number of peaks 353 # FORMAT cyana3D # INAME 1 H # INAME 2 h # CYANAFORMAT Hh 1 5.495 8.952 1 U 3.36e+06 0 e 0 101 159 0 2 5.245 8.726 1 U 3.51e+06 0 e 0 111 161 0 3 5.227 9.270 1 U 3.21e+06 0 e 0 77 154 0 4 5.152 9.206 1 U 4.5e+06 0 e 0 64 150 0 5 5.128 9.087 1 U 4.22e+06 0 e 0 11 137 0 6 5.093 8.876 1 U 9.82e+05 0 e 0 27 141 0 7 4.943 8.952 1 U 1.06e+06 0 e 0 107 159 0 8 4.787 9.271 1 U 9.29e+05 0 e 0 84 154 0 9 4.786 9.213 1 U 5.58e+06 0 e 0 68 150 0 10 4.672 8.952 1 U 7.38e+05 0 e 0 33 159 0 11 4.650 9.206 1 U 1.41e+06 0 e 0 90 155 0 12 4.641 9.054 1 U 5.17e+06 0 e 0 3 137 0 13 4.433 9.271 1 U 2.7e+05 0 e 0 119 154 0 14 4.434 8.726 1 U 1.16e+06 0 e 0 119 161 0 15 4.379 8.834 1 U 4.69e+06 0 e 0 72 152 0 16 4.340 9.144 1 U 3.68e+06 0 e 0 74 164 0 17 4.220 8.834 1 U 5.55e+06 0 e 0 93 157 0 18 4.045 8.834 1 U 4.16e+06 0 e 0 95 157 0 19 5.496 8.554 1 U 9.6e+05 0 e 0 101 158 0 20 5.496 8.057 1 U 1.53e+06 0 e 0 101 143 0 21 5.353 8.616 1 U 4.56e+06 0 e 0 37 144 0 22 5.353 8.056 1 U 1.06e+06 0 e 0 37 143 0 23 5.245 7.852 1 U 2.28e+06 0 e 0 111 14 0 24 5.230 8.272 1 U 5.28e+05 0 e 0 77 162 0 25 5.227 7.667 1 U 8.35e+05 0 e 0 77 153 0 26 5.123 7.827 1 U 1.34e+06 0 e 0 11 138 0 27 5.093 8.537 1 U 4.22e+06 0 e 0 27 142 0 28 4.887 7.826 1 U 3.79e+06 0 e 0 107 138 0 29 4.786 8.106 1 U 5.16e+06 0 e 0 68 151 0 30 4.704 8.445 1 U 3.79e+05 0 e 0 48 145 0 31 4.688 8.126 1 U 9.05e+05 0 e 0 48 146 0 32 4.673 8.539 1 U 1.51e+06 0 e 0 33 142 0 33 4.673 8.057 1 U 4.14e+06 0 e 0 33 143 0 34 4.652 8.346 1 U 4.18e+06 0 e 0 90 156 0 35 4.628 7.863 1 U 2.59e+06 0 e 0 3 138 0 36 4.604 8.616 1 U 1.82e+06 0 e 0 40 144 0 37 4.600 8.440 1 U 1.99e+06 0 e 0 54 147 0 38 4.492 8.173 1 U 1.92e+06 0 e 0 127 163 0 39 4.441 8.057 1 U 1.31e+06 0 e 0 34 143 0 40 4.440 8.537 1 U 1.59e+06 0 e 0 34 142 0 41 4.434 8.272 1 U 3.78e+06 0 e 0 119 162 0 42 4.383 8.106 1 U 1.08e+06 0 e 0 72 151 0 43 4.329 7.667 1 U 4.59e+05 0 e 0 74 153 0 44 4.299 8.444 1 U 1.34e+06 0 e 0 44 145 0 45 4.221 8.346 1 U 2e+06 0 e 0 93 156 0 46 4.103 8.446 1 U 1.49e+06 0 e 0 45 145 0 47 4.045 8.557 1 U 4.21e+05 0 e 0 95 158 0 48 5.496 7.136 1 U 3.89e+05 0 e 0 101 104 0 49 5.349 7.206 1 U 4.64e+05 0 e 0 37 30 0 50 5.093 7.208 1 U 2.19e+06 0 e 0 27 30 0 51 4.701 7.191 1 U 3.32e+05 0 e 0 48 30 0 52 4.676 7.136 1 U 3.11e+05 0 e 0 33 104 0 53 4.631 7.206 1 U 3.12e+05 0 e 0 3 30 0 54 3.755 8.538 1 U 7.53e+05 0 e 0 29 142 0 55 3.754 7.208 1 U 9.06e+05 0 e 0 29 30 0 56 3.749 8.835 1 U 2e+06 0 e 0 75 152 0 57 3.749 7.668 1 U 4.16e+05 0 e 0 75 153 0 58 3.711 8.874 1 U 1.08e+06 0 e 0 165 141 0 59 3.730 7.136 1 U 3.33e+06 0 e 0 165 104 0 60 3.727 9.144 1 U 3.2e+06 0 e 0 165 164 0 61 3.704 8.952 1 U 1.94e+06 0 e 0 109 159 0 62 3.568 8.875 1 U 1.04e+06 0 e 0 28 141 0 63 3.565 8.537 1 U 1.63e+06 0 e 0 28 142 0 64 3.566 7.863 1 U 1.32e+06 0 e 0 28 138 0 65 3.565 7.207 1 U 1.19e+06 0 e 0 28 30 0 66 3.562 8.803 1 U 7.58e+05 0 e 0 201 157 0 67 3.555 8.952 1 U 4.72e+05 0 e 0 201 159 0 68 3.554 8.616 1 U 4.67e+06 0 e 0 201 144 0 69 3.555 8.444 1 U 8.58e+04 0 e 0 201 147 0 70 3.554 8.057 1 U 9.76e+05 0 e 0 201 143 0 71 3.547 9.056 1 U 6.26e+05 0 e 0 201 149 0 72 3.535 8.108 1 U 5.2e+05 0 e 0 70 151 0 73 3.525 9.210 1 U 2.72e+06 0 e 0 70 150 0 74 3.513 8.346 1 U 2.57e+06 0 e 0 201 156 0 75 3.359 8.616 1 U 5.01e+05 0 e 0 42 144 0 76 3.359 8.449 1 U 1.57e+06 0 e 0 42 145 0 77 3.347 7.192 1 U 6.3e+05 0 e 0 52 30 0 78 3.326 7.667 1 U 3.59e+05 0 e 0 66 153 0 79 3.324 9.056 1 U 9.04e+05 0 e 0 66 149 0 80 3.318 9.206 1 U 1.29e+06 0 e 0 66 155 0 81 3.310 8.617 1 U 3.67e+05 0 e 0 41 144 0 82 3.306 8.449 1 U 2.25e+06 0 e 0 41 145 0 83 3.287 9.086 1 U 9.2e+05 0 e 0 13 137 0 84 3.284 7.356 1 U 5.81e+05 0 e 0 13 192 0 85 3.213 8.952 1 U 1.2e+06 0 e 0 103 159 0 86 3.213 7.608 1 U 1.5e+06 0 e 0 103 200 0 87 3.212 8.554 1 U 4.41e+05 0 e 0 103 158 0 88 3.209 7.137 1 U 1.1e+06 0 e 0 103 104 0 89 3.207 7.357 1 U 6e+05 0 e 0 103 199 0 90 3.193 7.204 1 U 4.94e+05 0 e 0 51 30 0 91 3.184 9.145 1 U 3.7e+05 0 e 0 115 164 0 92 3.181 7.851 1 U 8.44e+05 0 e 0 115 14 0 93 3.127 7.220 1 U 3.98e+05 0 e 0 57 30 0 94 2.984 9.271 1 U 2.2e+05 0 e 0 108 154 0 95 2.983 8.952 1 U 9.88e+05 0 e 0 108 159 0 96 2.984 8.875 1 U 3.48e+05 0 e 0 108 141 0 97 2.971 9.087 1 U 1.44e+06 0 e 0 108 137 0 98 2.972 8.346 1 U 3.94e+05 0 e 0 108 156 0 99 2.950 9.211 1 U 2.41e+06 0 e 0 69 150 0 100 2.947 8.107 1 U 3.48e+05 0 e 0 69 151 0 101 2.909 9.145 1 U 2.23e+05 0 e 0 7 164 0 102 2.908 8.952 1 U 2.12e+06 0 e 0 102 159 0 103 2.909 8.552 1 U 3.87e+05 0 e 0 102 158 0 104 2.908 7.608 1 U 9.03e+05 0 e 0 102 200 0 105 2.908 7.136 1 U 1.3e+06 0 e 0 102 104 0 106 2.907 8.875 1 U 2.36e+05 0 e 0 7 141 0 107 2.899 9.087 1 U 9.25e+05 0 e 0 7 137 0 108 2.899 7.206 1 U 9.43e+05 0 e 0 7 30 0 109 2.899 8.803 1 U 1.21e+06 0 e 0 102 157 0 110 8.130 8.616 1 U 1.21e+06 0 e 0 146 144 0 111 8.106 8.833 1 U 4.59e+05 0 e 0 151 152 0 112 7.853 8.726 1 U 8.43e+05 0 e 0 14 161 0 113 7.669 8.834 1 U 1.65e+06 0 e 0 153 152 0 114 7.209 8.876 1 U 1.29e+06 0 e 0 30 141 0 115 7.208 8.537 1 U 5.44e+05 0 e 0 30 142 0 116 7.138 9.144 1 U 6.52e+05 0 e 0 104 164 0 117 7.137 8.952 1 U 4.05e+05 0 e 0 104 159 0 118 8.347 9.206 1 U 3.35e+05 0 e 0 156 155 0 119 8.559 8.834 1 U 3.87e+05 0 e 0 158 157 0 120 8.273 8.726 1 U 5.13e+05 0 e 0 162 161 0 121 7.208 7.863 1 U 1.22e+06 0 e 0 30 138 0 122 9.083 9.206 1 U 9.33e+05 0 e 0 137 150 0 123 8.954 9.145 1 U 3.71e+05 0 e 0 159 164 0 124 8.877 9.144 1 U 1.01e+06 0 e 0 141 164 0 125 9.272 9.729 1 U 8.73e+05 0 e 0 154 160 0 126 7.209 10.246 1 U 3.94e+06 0 e 0 30 31 0 127 7.137 10.486 1 U 3.9e+06 0 e 0 104 105 0 128 2.713 9.272 1 U 9.66e+04 0 e 0 65 154 0 129 2.709 9.054 1 U 1.96e+06 0 e 0 65 149 0 130 2.608 9.205 1 U 1.66e+06 0 e 0 91 155 0 131 2.607 8.346 1 U 1.18e+06 0 e 0 91 156 0 132 2.457 9.207 1 U 2.48e+05 0 e 0 6 150 0 133 2.458 9.087 1 U 7.33e+05 0 e 0 6 137 0 134 2.459 7.863 1 U 5.93e+05 0 e 0 6 138 0 135 2.457 7.207 1 U 4.72e+05 0 e 0 6 30 0 136 2.420 8.834 1 U 3.02e+05 0 e 0 96 157 0 137 2.417 8.558 1 U 1.17e+06 0 e 0 96 158 0 138 2.398 8.272 1 U 3.71e+05 0 e 0 130 162 0 139 2.312 7.205 1 U 2.49e+05 0 e 0 5 30 0 140 2.311 9.205 1 U 5.54e+05 0 e 0 5 150 0 141 2.230 9.271 1 U 5.74e+05 0 e 0 79 154 0 142 2.233 7.667 1 U 1.17e+06 0 e 0 79 153 0 143 2.229 9.207 1 U 5e+05 0 e 0 79 150 0 144 2.218 9.087 1 U 1.69e+06 0 e 0 4 137 0 145 2.216 7.206 1 U 4.71e+05 0 e 0 4 30 0 146 2.214 7.856 1 U 3.64e+05 0 e 0 4 138 0 147 2.208 8.726 1 U 1.07e+06 0 e 0 113 161 0 148 2.184 8.346 1 U 2.07e+06 0 e 0 197 156 0 149 2.129 8.272 1 U 4.25e+05 0 e 0 129 162 0 150 2.115 8.834 1 U 3.53e+05 0 e 0 129 152 0 151 2.114 8.346 1 U 1.5e+06 0 e 0 198 156 0 152 2.057 8.432 1 U 8.25e+05 0 e 0 56 147 0 153 2.057 8.128 1 U 4.44e+05 0 e 0 56 146 0 154 1.994 8.272 1 U 1.04e+06 0 e 0 128 162 0 155 1.966 8.169 1 U 5.04e+05 0 e 0 133 163 0 156 1.957 8.432 1 U 1.63e+06 0 e 0 55 147 0 157 1.942 8.128 1 U 1.56e+06 0 e 0 50 146 0 158 1.931 8.617 1 U 1.21e+06 0 e 0 50 144 0 159 1.928 7.205 1 U 8.74e+05 0 e 0 50 30 0 160 1.892 8.726 1 U 5.53e+05 0 e 0 112 161 0 161 1.803 9.271 1 U 1.51e+06 0 e 0 85 154 0 162 1.803 9.213 1 U 1.02e+06 0 e 0 85 155 0 163 1.798 8.726 1 U 7.1e+05 0 e 0 121 161 0 164 1.798 8.272 1 U 7.77e+05 0 e 0 121 162 0 165 1.754 8.434 1 U 3.24e+05 0 e 0 49 147 0 166 1.753 8.616 1 U 3.64e+05 0 e 0 49 144 0 167 1.751 7.190 1 U 8.52e+05 0 e 0 49 30 0 168 1.749 8.126 1 U 1.24e+06 0 e 0 49 146 0 169 1.735 8.832 1 U 4.05e+05 0 e 0 97 157 0 170 1.735 8.558 1 U 6.93e+05 0 e 0 97 158 0 171 1.648 8.726 1 U 1.49e+06 0 e 0 120 161 0 172 1.650 8.272 1 U 3.44e+05 0 e 0 120 162 0 173 1.637 7.854 1 U 3.64e+05 0 e 0 120 14 0 174 1.619 8.833 1 U 4.71e+05 0 e 0 99 157 0 175 1.617 8.616 1 U 5.82e+05 0 e 0 59 144 0 176 1.599 8.432 1 U 5.13e+05 0 e 0 59 147 0 177 1.600 7.206 1 U 5.28e+05 0 e 0 59 30 0 178 1.596 9.054 1 U 2.31e+06 0 e 0 59 149 0 179 1.572 9.270 1 U 3.32e+05 0 e 0 87 154 0 180 1.569 7.136 1 U 3.45e+05 0 e 0 166 104 0 181 1.529 8.431 1 U 3.35e+05 0 e 0 58 147 0 182 1.518 7.206 1 U 3.49e+05 0 e 0 58 30 0 183 1.511 8.537 1 U 1.75e+06 0 e 0 172 142 0 184 1.511 8.057 1 U 8.19e+05 0 e 0 172 143 0 185 1.502 7.667 1 U 1.05e+06 0 e 0 82 153 0 186 1.374 7.667 1 U 6.13e+05 0 e 0 78 153 0 187 1.372 9.270 1 U 1.1e+06 0 e 0 78 154 0 188 1.108 8.726 1 U 5.63e+05 0 e 0 124 161 0 189 1.106 7.852 1 U 4.89e+05 0 e 0 124 14 0 190 1.055 8.834 1 U 7.78e+05 0 e 0 98 157 0 191 0.972 9.206 1 U 1.65e+06 0 e 0 80 150 0 192 0.972 9.144 1 U 3.84e+05 0 e 0 80 164 0 193 0.972 7.667 1 U 4.67e+05 0 e 0 80 153 0 194 0.849 9.271 1 U 6.51e+05 0 e 0 81 154 0 195 0.849 9.144 1 U 3.64e+05 0 e 0 81 164 0 196 0.849 8.727 1 U 4.69e+05 0 e 0 81 161 0 197 0.848 8.272 1 U 5.05e+05 0 e 0 81 162 0 198 0.848 7.853 1 U 2.28e+06 0 e 0 81 14 0 199 0.849 7.668 1 U 4.17e+05 0 e 0 81 153 0 200 0.177 7.136 1 U 3.45e+05 0 e 0 170 104 0 201 2.982 9.728 1 U 5.09e+05 0 e 0 108 160 0 202 2.211 9.728 1 U 5.47e+05 0 e 0 113 160 0 203 1.892 9.728 1 U 9.27e+05 0 e 0 112 160 0 204 1.803 9.729 1 U 2.02e+05 0 e 0 85 160 0 205 1.700 9.728 1 U 5.12e+05 0 e 0 117 160 0 206 5.241 9.727 1 U 7.4e+05 0 e 0 111 160 0 207 4.942 9.728 1 U 3.92e+06 0 e 0 107 160 0 208 4.787 9.728 1 U 5.83e+05 0 e 0 84 160 0 209 7.854 11.006 1 U 4.07e+06 0 e 0 14 15 0 210 5.245 11.006 1 U 8.36e+05 0 e 0 111 15 0 211 1.108 11.006 1 U 4.06e+05 0 e 0 124 15 0 212 8.728 11.007 1 U 1.45e+06 0 e 0 161 15 0 213 3.181 6.215 1 U 5.89e+05 0 e 0 115 116 0 214 2.985 6.215 1 U 7.42e+05 0 e 0 114 116 0 215 1.646 6.215 1 U 1.19e+06 0 e 0 120 116 0 216 3.758 5.346 1 U 5.66e+05 0 e 0 29 37 0 217 3.554 5.352 1 U 7.78e+06 0 e 0 201 37 0 218 3.286 5.123 1 U 1.98e+06 0 e 0 13 11 0 219 3.214 5.494 1 U 1.98e+06 0 e 0 103 101 0 220 2.908 5.494 1 U 1.87e+06 0 e 0 102 101 0 221 2.900 5.351 1 U 1.12e+06 0 e 0 7 37 0 222 2.709 5.158 1 U 4.69e+05 0 e 0 65 64 0 223 2.459 5.348 1 U 6.07e+05 0 e 0 6 37 0 224 2.457 5.149 1 U 4.77e+05 0 e 0 6 64 0 225 2.312 5.348 1 U 4.04e+05 0 e 0 5 37 0 226 2.310 5.151 1 U 1.03e+06 0 e 0 5 64 0 227 2.218 5.350 1 U 5.39e+05 0 e 0 4 37 0 228 2.214 5.239 1 U 1.4e+06 0 e 0 79 111 0 229 1.930 5.351 1 U 9.91e+05 0 e 0 50 37 0 230 1.893 5.244 1 U 7.02e+05 0 e 0 112 111 0 231 1.659 5.243 1 U 6.88e+05 0 e 0 120 111 0 232 1.614 5.348 1 U 1.3e+06 0 e 0 59 37 0 233 1.511 5.493 1 U 3.23e+05 0 e 0 172 101 0 234 1.501 5.226 1 U 5.42e+05 0 e 0 82 77 0 235 1.373 5.226 1 U 1.07e+06 0 e 0 78 77 0 236 0.972 5.228 1 U 3.67e+05 0 e 0 80 77 0 237 0.849 5.228 1 U 1.88e+06 0 e 0 81 77 0 238 0.829 5.345 1 U 4.93e+05 0 e 0 81 37 0 239 4.673 5.494 1 U 3.85e+06 0 e 0 33 101 0 240 4.646 5.127 1 U 4.56e+05 0 e 0 3 64 0 241 4.627 5.346 1 U 3.81e+06 0 e 0 3 37 0 242 2.416 4.043 1 U 8.96e+05 0 e 0 96 95 0 243 1.966 4.277 1 U 4.3e+05 0 e 0 133 132 0 244 1.799 4.429 1 U 3.4e+05 0 e 0 121 119 0 245 1.737 4.043 1 U 1.49e+06 0 e 0 97 95 0 246 1.597 4.043 1 U 4.15e+05 0 e 0 99 95 0 247 1.056 4.043 1 U 1.77e+06 0 e 0 98 95 0 248 0.974 4.332 1 U 5.52e+05 0 e 0 80 74 0 249 0.849 4.431 1 U 5.41e+05 0 e 0 81 119 0 250 0.849 4.334 1 U 4.57e+05 0 e 0 81 74 0 251 3.746 4.314 1 U 2.38e+06 0 e 0 75 74 0 252 1.035 2.414 1 U 8.8e+05 0 e 0 98 96 0 253 0.972 3.698 1 U 5.26e+05 0 e 0 80 109 0 254 0.972 3.513 1 U 2.45e+05 0 e 0 80 70 0 255 0.972 3.328 1 U 9.02e+05 0 e 0 80 66 0 256 0.974 3.178 1 U 5.67e+05 0 e 0 80 115 0 257 0.972 2.987 1 U 9.44e+05 0 e 0 80 114 0 258 0.972 2.707 1 U 4.1e+05 0 e 0 80 65 0 259 0.972 2.607 1 U 1.15e+06 0 e 0 80 91 0 260 0.972 2.232 1 U 1.2e+06 0 e 0 80 79 0 261 0.848 3.331 1 U 7.21e+05 0 e 0 81 66 0 262 0.850 3.177 1 U 7.81e+05 0 e 0 81 115 0 263 0.849 2.231 1 U 6.33e+05 0 e 0 81 79 0 264 0.845 2.987 1 U 5.1e+05 0 e 0 81 114 0 265 0.584 3.727 1 U 1.79e+05 0 e 0 169 165 0 266 0.176 3.729 1 U 4.3e+05 0 e 0 170 165 0 267 2.709 3.319 1 U 3.21e+06 0 e 0 65 66 0 268 2.608 3.512 1 U 1.89e+06 0 e 0 91 70 0 269 2.458 3.750 1 U 5.22e+05 0 e 0 6 29 0 270 2.455 2.897 1 U 7.49e+05 0 e 0 6 7 0 271 2.311 3.555 1 U 6.04e+05 0 e 0 5 201 0 272 2.311 2.983 1 U 1.32e+05 0 e 0 5 108 0 273 2.312 2.898 1 U 8.09e+05 0 e 0 5 7 0 274 2.232 3.316 1 U 1.43e+06 0 e 0 79 66 0 275 2.219 3.553 1 U 4.77e+05 0 e 0 4 201 0 276 2.217 2.896 1 U 2.95e+06 0 e 0 4 7 0 277 1.931 3.339 1 U 4.17e+05 0 e 0 50 52 0 278 1.926 3.731 1 U 4.69e+05 0 e 0 167 165 0 279 1.905 3.185 1 U 4.96e+05 0 e 0 112 115 0 280 1.894 2.985 1 U 4.16e+05 0 e 0 112 114 0 281 1.799 3.276 1 U 7.03e+05 0 e 0 85 86 0 282 1.747 3.202 1 U 1.28e+06 0 e 0 49 51 0 283 1.666 3.274 1 U 8.78e+05 0 e 0 88 86 0 284 1.659 2.985 1 U 9.35e+05 0 e 0 120 114 0 285 1.627 3.185 1 U 8.66e+05 0 e 0 120 115 0 286 1.622 2.904 1 U 5.62e+05 0 e 0 59 7 0 287 1.612 3.336 1 U 5.82e+05 0 e 0 59 52 0 288 1.607 3.552 1 U 4.33e+05 0 e 0 59 201 0 289 1.583 3.273 1 U 6.86e+05 0 e 0 87 86 0 290 1.566 3.730 1 U 8.6e+05 0 e 0 166 165 0 291 1.511 3.198 1 U 4.26e+05 0 e 0 82 115 0 292 1.503 3.317 1 U 3.72e+05 0 e 0 82 66 0 293 1.486 2.989 1 U 6.2e+05 0 e 0 82 108 0 294 1.373 3.697 1 U 3.16e+05 0 e 0 78 109 0 295 1.373 3.318 1 U 7.29e+05 0 e 0 78 66 0 296 3.313 3.535 1 U 1.25e+05 0 e 0 66 201 0 297 3.209 3.728 1 U 3.28e+05 0 e 0 103 165 0 298 2.983 3.696 1 U 2.68e+06 0 e 0 108 109 0 299 2.946 3.526 1 U 3.9e+06 0 e 0 69 70 0 300 2.906 3.730 1 U 6.29e+05 0 e 0 102 165 0 301 3.568 3.751 1 U 3.26e+06 0 e 0 28 29 0 302 2.983 3.174 1 U 3.88e+06 0 e 0 114 115 0 303 2.971 3.271 1 U 5.38e+06 0 e 0 12 13 0 304 2.908 3.202 1 U 4.97e+06 0 e 0 102 103 0 305 3.187 3.337 1 U 9.35e+06 0 e 0 51 52 0 306 2.234 2.706 1 U 8.33e+05 0 e 0 79 65 0 307 1.373 2.707 1 U 4.31e+05 0 e 0 78 65 0 308 1.892 2.319 1 U 3.92e+05 0 e 0 122 123 0 309 1.894 2.202 1 U 3.04e+06 0 e 0 112 113 0 310 1.738 2.415 1 U 3.63e+06 0 e 0 97 96 0 311 1.654 2.210 1 U 6.83e+05 0 e 0 120 113 0 312 1.618 2.313 1 U 1.58e+05 0 e 0 59 5 0 313 1.501 2.231 1 U 8.06e+05 0 e 0 82 79 0 314 2.214 2.448 1 U 1.7e+06 0 e 0 4 6 0 315 2.135 2.387 1 U 1.44e+06 0 e 0 129 130 0 316 2.005 2.390 1 U 6.5e+05 0 e 0 128 130 0 317 2.309 2.452 1 U 2.58e+06 0 e 0 5 6 0 318 1.748 1.916 1 U 3.85e+06 0 e 0 49 50 0 319 1.596 2.061 1 U 4.57e+05 0 e 0 59 56 0 320 1.568 1.925 1 U 3.44e+06 0 e 0 166 167 0 321 1.529 2.060 1 U 3.64e+05 0 e 0 58 56 0 322 0.146 1.923 1 U 4.79e+05 0 e 0 170 167 0 323 0.148 1.565 1 U 4.46e+05 0 e 0 170 166 0 324 1.042 1.602 1 U 2.41e+06 0 e 0 98 99 0 325 1.038 1.733 1 U 1.33e+06 0 e 0 98 97 0 326 0.972 1.500 1 U 1.78e+06 0 e 0 80 82 0 327 0.970 1.378 1 U 9.9e+05 0 e 0 80 78 0 328 0.847 1.497 1 U 2.17e+06 0 e 0 81 82 0 329 0.849 1.376 1 U 1.34e+06 0 e 0 81 78 0 330 0.840 1.615 1 U 4.92e+05 0 e 0 81 120 0 331 0.980 1.280 1 U 1.57e+06 0 e 0 80 125 0 332 0.367 0.679 1 U 8.39e+05 0 e 0 168 171 0 333 0.362 0.560 1 U 3.42e+06 0 e 0 168 169 0 334 0.149 0.701 1 U 3.14e+05 0 e 0 170 171 0 335 0.849 1.128 1 U 5.74e+05 0 e 0 81 124 0 336 0.847 0.970 1 U 3.74e+06 0 e 0 81 80 0 337 0.151 9.142 1 U 2.69e+05 0 e 0 170 164 0 338 4.637 9.085 1 U 1.1e+06 0 e 0 3 137 0 339 4.323 8.831 1 U 1.14e+06 0 e 0 74 152 0 340 2.190 8.831 1 U 3.63e+05 0 e 0 113 152 0 341 3.291 8.348 1 U 2.55e+05 0 e 0 86 156 0 342 3.327 5.159 1 U 7.86e+05 0 e 0 66 64 0 343 1.706 5.245 1 U 3.88e+05 0 e 0 117 111 0 344 2.458 3.568 1 U 6.28e+05 0 e 0 6 28 0 345 1.373 2.233 1 U 2.49e+06 0 e 0 78 79 0 346 1.716 2.213 1 U 6.85e+05 0 e 0 117 113 0 347 11.008 7.734 1 U 1.75e+06 0 e 0 15 193 0 348 10.492 7.608 1 U 1.83e+06 0 e 0 105 200 0 349 10.250 7.745 1 U 1.5e+06 0 e 0 31 196 0 350 7.738 7.394 1 U 2.99e+06 0 e 0 193 192 0 351 7.388 7.304 1 U 9.21e+06 0 e 0 192 194 0 352 7.744 7.301 1 U 2.84e+06 0 e 0 196 195 0 353 7.610 7.387 1 U 5.53e+06 0 e 0 200 199 0 1001 5.347 7.863 1 U 1.72e+06 0 e 0 0 0 0 1002 4.943 8.107 1 U 7.11e+05 0 e 0 0 0 0 1003 4.685 7.941 1 U 4.47e+06 0 e 0 0 0 0 1004 4.628 7.464 1 U 4.8e+05 0 e 0 0 0 0 1005 4.599 8.128 1 U 6.53e+05 0 e 0 0 0 0 1006 4.339 7.992 1 U 1.37e+06 0 e 0 0 0 0 1007 4.339 7.852 1 U 3.38e+06 0 e 0 0 0 0 1008 4.221 7.668 1 U 7.15e+05 0 e 0 0 0 0 1009 5.245 7.298 1 U 3.4e+05 0 e 0 0 0 0 1010 5.244 7.136 1 U 4.9e+05 0 e 0 0 0 0 1011 4.886 7.357 1 U 3.5e+05 0 e 0 0 0 0 1012 4.710 7.310 1 U 4.36e+05 0 e 0 0 0 0 1013 3.744 7.858 1 U 1.05e+06 0 e 0 0 0 0 1014 3.730 7.609 1 U 1.12e+06 0 e 0 0 0 0 1015 3.337 7.992 1 U 2.59e+06 0 e 0 0 0 0 1016 3.338 7.740 1 U 2.02e+06 0 e 0 0 0 0 1017 3.333 7.852 1 U 5.43e+05 0 e 0 0 0 0 1018 3.285 7.826 1 U 9.9e+05 0 e 0 0 0 0 1019 3.177 7.992 1 U 3.16e+06 0 e 0 0 0 0 1020 3.179 7.741 1 U 1.12e+06 0 e 0 0 0 0 1021 2.984 9.145 1 U 4.95e+05 0 e 0 0 0 0 1022 2.975 7.833 1 U 3.99e+05 0 e 0 0 0 0 1023 8.106 8.558 1 U 9.24e+05 0 e 0 0 0 0 1024 7.864 8.803 1 U 6.34e+05 0 e 0 0 0 0 1025 7.853 9.144 1 U 1.82e+06 0 e 0 0 0 0 1026 7.611 8.557 1 U 4.09e+05 0 e 0 0 0 0 1027 7.208 8.803 1 U 1.21e+07 0 e 0 0 0 0 1028 7.138 8.555 1 U 2.54e+05 0 e 0 0 0 0 1029 8.129 8.432 1 U 3.72e+06 0 e 0 0 0 0 1030 7.943 8.128 1 U 4.03e+05 0 e 0 0 0 0 1031 7.500 7.742 1 U 4.11e+06 0 e 0 0 0 0 1032 7.466 7.863 1 U 2.57e+06 0 e 0 0 0 0 1033 7.396 7.732 1 U 2.61e+06 0 e 0 0 0 0 1034 7.305 7.740 1 U 2.4e+06 0 e 0 0 0 0 1035 7.138 7.853 1 U 2.48e+05 0 e 0 0 0 0 1036 7.134 7.673 1 U 1.48e+07 0 e 0 0 0 0 1037 7.382 7.603 1 U 6.13e+06 0 e 0 0 0 0 1038 7.299 7.604 1 U 4.03e+06 0 e 0 0 0 0 1039 7.137 7.606 1 U 2.7e+06 0 e 0 0 0 0 1040 7.059 7.351 1 U 6.77e+06 0 e 0 0 0 0 1041 6.934 7.213 1 U 1.2e+06 0 e 0 0 0 0 1042 7.747 10.246 1 U 1.45e+06 0 e 0 0 0 0 1043 7.608 10.486 1 U 1.49e+06 0 e 0 0 0 0 1044 2.711 9.207 1 U 7.41e+05 0 e 0 0 0 0 1045 2.416 7.608 1 U 9.47e+05 0 e 0 0 0 0 1046 2.416 7.137 1 U 4.22e+05 0 e 0 0 0 0 1047 2.394 9.271 1 U 1.05e+05 0 e 0 0 0 0 1048 2.312 8.803 1 U 3.18e+05 0 e 0 0 0 0 1049 2.311 9.087 1 U 1.33e+06 0 e 0 0 0 0 1050 2.215 8.806 1 U 6.87e+05 0 e 0 0 0 0 1051 1.945 7.942 1 U 3.6e+05 0 e 0 0 0 0 1052 1.750 7.941 1 U 4.81e+05 0 e 0 0 0 0 1053 1.735 7.608 1 U 9.49e+05 0 e 0 0 0 0 1054 1.735 7.297 1 U 3.67e+05 0 e 0 0 0 0 1055 1.717 7.136 1 U 7.21e+05 0 e 0 0 0 0 1056 1.664 7.137 1 U 7.7e+05 0 e 0 0 0 0 1057 1.635 8.113 1 U 1.18e+06 0 e 0 0 0 0 1058 1.614 8.557 1 U 2.51e+05 0 e 0 0 0 0 1059 1.611 7.992 1 U 2.67e+06 0 e 0 0 0 0 1060 1.596 7.941 1 U 4.86e+06 0 e 0 0 0 0 1061 1.468 7.744 1 U 6.12e+05 0 e 0 0 0 0 1062 1.032 7.607 1 U 4.54e+05 0 e 0 0 0 0 1063 1.030 7.297 1 U 6.46e+05 0 e 0 0 0 0 1064 0.972 7.992 1 U 1.59e+06 0 e 0 0 0 0 1065 0.972 7.852 1 U 5.41e+05 0 e 0 0 0 0 1066 0.843 7.992 1 U 7.51e+05 0 e 0 0 0 0 1067 0.362 7.733 1 U 5.35e+05 0 e 0 0 0 0 1068 0.167 7.852 1 U 3.24e+05 0 e 0 0 0 0 1069 -0.218 7.992 1 U 1.14e+06 0 e 0 0 0 0 1070 1.669 9.728 1 U 5.12e+05 0 e 0 0 0 0 1071 1.663 10.487 1 U 6.03e+05 0 e 0 0 0 0 1072 -0.217 10.246 1 U 4.27e+05 0 e 0 0 0 0 1073 7.734 11.006 1 U 1.25e+06 0 e 0 0 0 0 1074 3.839 5.345 1 U 1.03e+06 0 e 0 0 0 0 1075 3.566 5.090 1 U 5.36e+05 0 e 0 0 0 0 1076 2.972 5.123 1 U 1.76e+06 0 e 0 0 0 0 1077 2.222 5.139 1 U 4.09e+05 0 e 0 0 0 0 1078 0.603 5.346 1 U 9.72e+05 0 e 0 0 0 0 1079 -0.218 5.345 1 U 1.23e+06 0 e 0 0 0 0 1080 4.435 5.230 1 U 7.85e+05 0 e 0 0 0 0 1081 3.336 4.325 1 U 4.09e+05 0 e 0 0 0 0 1082 3.177 4.329 1 U 5.58e+05 0 e 0 0 0 0 1083 3.073 4.352 1 U 4.03e+05 0 e 0 0 0 0 1084 2.991 4.330 1 U 3.91e+05 0 e 0 0 0 0 1085 2.557 4.218 1 U 3.85e+05 0 e 0 0 0 0 1086 2.184 4.219 1 U 1.17e+06 0 e 0 0 0 0 1087 2.114 4.218 1 U 9.6e+05 0 e 0 0 0 0 1088 1.644 4.380 1 U 7.35e+05 0 e 0 0 0 0 1089 1.510 4.436 1 U 5.06e+05 0 e 0 0 0 0 1090 4.104 4.296 1 U 5.43e+06 0 e 0 0 0 0 1091 3.937 4.243 1 U 3.53e+05 0 e 0 0 0 0 1092 3.750 4.219 1 U 3.91e+05 0 e 0 0 0 0 1093 3.746 4.346 1 U 1.89e+06 0 e 0 0 0 0 1094 0.972 3.837 1 U 9.61e+05 0 e 0 0 0 0 1095 0.833 3.837 1 U 7.68e+05 0 e 0 0 0 0 1096 -0.217 3.838 1 U 6.24e+05 0 e 0 0 0 0 1097 2.220 2.985 1 U 6.72e+05 0 e 0 0 0 0 1098 2.209 3.179 1 U 3.78e+05 0 e 0 0 0 0 1099 1.807 3.096 1 U 1.13e+06 0 e 0 0 0 0 1100 1.751 3.340 1 U 1.72e+06 0 e 0 0 0 0 1101 1.610 3.838 1 U 1.05e+06 0 e 0 0 0 0 1102 1.373 2.986 1 U 7.61e+05 0 e 0 0 0 0 1103 1.598 2.418 1 U 6.6e+05 0 e 0 0 0 0 1104 2.045 2.430 1 U 4.2e+05 0 e 0 0 0 0 1105 2.189 2.549 1 U 5.3e+05 0 e 0 0 0 0 1106 2.118 2.562 1 U 4.73e+05 0 e 0 0 0 0 1107 -0.217 1.608 1 U 2.59e+06 0 e 0 0 0 0 1108 0.605 0.822 1 U 2.45e+06 0 e 0 0 0 0 1109 1.291 1.561 1 U 1.88e+06 0 e 0 0 0 0 1110 1.254 1.647 1 U 7.11e+05 0 e 0 0 0 0 1111 2.562 8.836 1 U 3.81e+05 0 e 0 0 0 0 1112 3.062 8.635 1 U 8.66e+03 0 e 0 0 0 0 1113 3.840 7.990 1 U 2.78e+06 0 e 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12 ppm . . . 4.76 . . 30411 1 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30411 1 stop_ save_